VDC
Summary
| Name: | N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide |
| Formula: | C24 H26 F N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 467.493 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[1-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-2-oxidanylidene-pyridin-3-yl]-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-6-propan-2-yloxy-pyrazolo[3,4-b]pyridine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC1CC1N1C=CC=C(NC(=O)c2cc3cn(nc3nc2OC(C)C)C23CC(C)(C2)OC3)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C24H26FN5O4/c1-13(2)34-21-15(20(31)26-17-5-4-6-29(22(17)32)18-8-16(18)25)7-14-9-30(28-19(14)27-21)24-10-23(3,11-24)33-12-24/h4-7,9,13,16,18H,8,10-12H2,1-3H3,(H,26,31)/t16-,18+,23-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | YRZABOXBJPGNGN-PXAYELCQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1nc2nn(cc2cc1C(=O)NC3=CC=CN([C@@H]4C[C@@H]4F)C3=O)C56COC(C)(C5)C6 |
| SMILES | CACTVS | 3.385 | CC(C)Oc1nc2nn(cc2cc1C(=O)NC3=CC=CN([CH]4C[CH]4F)C3=O)C56COC(C)(C5)C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C(=O)NC5=CC=CN(C5=O)[C@@H]6C[C@@H]6F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C(=O)NC5=CC=CN(C5=O)C6CC6F |
